4-[(E)-4-[(4R,7aS)-6-hydroxy-1,1-dioxo-3-(phenoxymethyl)-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-methylbut-1-enyl]-2-iodo-6-methoxyphenol

C25H28BIO7S — CID 23945778

IUPAC4-[(E)-4-[(4R,7aS)-6-hydroxy-1,1-dioxo-3-(phenoxymethyl)-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-methylbut-1-enyl]-2-iodo-6-methoxyphenol
SMILESCOc1cc(/C=C(\C)CC[C@H]2OB(O)C[C@H]3C2=C(COc2ccccc2)CS3(=O)=O)cc(I)c1O
InChIInChI=1S/C25H28BIO7S/c1-16(10-17-11-20(27)25(28)22(12-17)32-2)8-9-21-24-18(14-33-19-6-4-3-5-7-19)15-35(30,31)23(24)13-26(29)34-21/h3-7,10-12,21,23,28-29H,8-9,13-15H2,1-2H3/b16-10+/t21-,23+/m1/s1
InChIKeyDUXNLOFPMCDNQQ-BEAGGLFUSA-N
MW610.28 g/mol
LogP4.24
Rot. Bonds8

About 4-[(E)-4-[(4R,7aS)-6-hydroxy-1,1-dioxo-3-(phenoxymethyl)-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-methylbut-1-enyl]-2-iodo-6-methoxyphenol

4-[(E)-4-[(4R,7aS)-6-hydroxy-1,1-dioxo-3-(phenoxymethyl)-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-methylbut-1-enyl]-2-iodo-6-methoxyphenol (PubChem CID 23945778) has the molecular formula C25H28BIO7S and a molecular weight of 610.28 g/mol. Its IUPAC name is 4-[(E)-4-[(4R,7aS)-6-hydroxy-1,1-dioxo-3-(phenoxymethyl)-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-methylbut-1-enyl]-2-iodo-6-methoxyphenol.

Molecular Properties

Compound Name4-[(E)-4-[(4R,7aS)-6-hydroxy-1,1-dioxo-3-(phenoxymethyl)-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-methylbut-1-enyl]-2-iodo-6-methoxyphenol
PubChem CID23945778
Molecular FormulaC25H28BIO7S
Molecular Weight610.28 g/mol
Exact Mass610.07
IUPAC Name4-[(E)-4-[(4R,7aS)-6-hydroxy-1,1-dioxo-3-(phenoxymethyl)-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-methylbut-1-enyl]-2-iodo-6-methoxyphenol
SMILESCOc1cc(/C=C(\C)CC[C@H]2OB(O)C[C@H]3C2=C(COc2ccccc2)CS3(=O)=O)cc(I)c1O
InChIInChI=1S/C25H28BIO7S/c1-16(10-17-11-20(27)25(28)22(12-17)32-2)8-9-21-24-18(14-33-19-6-4-3-5-7-19)15-35(30,31)23(24)13-26(29)34-21/h3-7,10-12,21,23,28-29H,8-9,13-15H2,1-2H3/b16-10+/t21-,23+/m1/s1
InChIKeyDUXNLOFPMCDNQQ-BEAGGLFUSA-N
XLogP4.24
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.28
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-[(E)-4-[(4R,7aS)-6-hydroxy-1,1-dioxo-3-(phenoxymethyl)-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-methylbut-1-enyl]-2-iodo-6-methoxyphenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-4-[(4R,7aS)-6-hydroxy-1,1-dioxo-3-(phenoxymethyl)-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-methylbut-1-enyl]-2-iodo-6-methoxyphenol?
The IUPAC name of 4-[(E)-4-[(4R,7aS)-6-hydroxy-1,1-dioxo-3-(phenoxymethyl)-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-methylbut-1-enyl]-2-iodo-6-methoxyphenol (CID 23945778) is 4-[(E)-4-[(4R,7aS)-6-hydroxy-1,1-dioxo-3-(phenoxymethyl)-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-methylbut-1-enyl]-2-iodo-6-methoxyphenol.
What is the SMILES notation for 4-[(E)-4-[(4R,7aS)-6-hydroxy-1,1-dioxo-3-(phenoxymethyl)-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-methylbut-1-enyl]-2-iodo-6-methoxyphenol?
The canonical SMILES for 4-[(E)-4-[(4R,7aS)-6-hydroxy-1,1-dioxo-3-(phenoxymethyl)-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-methylbut-1-enyl]-2-iodo-6-methoxyphenol is COc1cc(/C=C(\C)CC[C@H]2OB(O)C[C@H]3C2=C(COc2ccccc2)CS3(=O)=O)cc(I)c1O.
What is the InChIKey of 4-[(E)-4-[(4R,7aS)-6-hydroxy-1,1-dioxo-3-(phenoxymethyl)-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-methylbut-1-enyl]-2-iodo-6-methoxyphenol?
The InChIKey is DUXNLOFPMCDNQQ-BEAGGLFUSA-N. The full InChI is InChI=1S/C25H28BIO7S/c1-16(10-17-11-20(27)25(28)22(12-17)32-2)8-9-21-24-18(14-33-19-6-4-3-5-7-19)15-35(30,31)23(24)13-26(29)34-21/h3-7,10-12,21,23,28-29H,8-9,13-15H2,1-2H3/b16-10+/t21-,23+/m1/s1.
What are the key properties of 4-[(E)-4-[(4R,7aS)-6-hydroxy-1,1-dioxo-3-(phenoxymethyl)-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-methylbut-1-enyl]-2-iodo-6-methoxyphenol?
4-[(E)-4-[(4R,7aS)-6-hydroxy-1,1-dioxo-3-(phenoxymethyl)-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-methylbut-1-enyl]-2-iodo-6-methoxyphenol has a molecular weight of 610.28 g/mol, XLogP of 4.24, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-4-[(4R,7aS)-6-hydroxy-1,1-dioxo-3-(phenoxymethyl)-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-methylbut-1-enyl]-2-iodo-6-methoxyphenol is sourced from PubChem (CID 23945778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).